1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

C21H27N3O2 — CID 124999557

IUPAC1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCN(C)Cc1cc([C@H]2CCCN2C(=O)CCOc2ccccc2)ccn1
InChIInChI=1S/C21H27N3O2/c1-23(2)16-18-15-17(10-12-22-18)20-9-6-13-24(20)21(25)11-14-26-19-7-4-3-5-8-19/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3/t20-/m1/s1
InChIKeyRPOZQWBTUHJODF-HXUWFJFHSA-N
MW353.47 g/mol
LogP3.28
Rot. Bonds7

About 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 124999557) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID124999557
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCN(C)Cc1cc([C@H]2CCCN2C(=O)CCOc2ccccc2)ccn1
InChIInChI=1S/C21H27N3O2/c1-23(2)16-18-15-17(10-12-22-18)20-9-6-13-24(20)21(25)11-14-26-19-7-4-3-5-8-19/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3/t20-/m1/s1
InChIKeyRPOZQWBTUHJODF-HXUWFJFHSA-N
XLogP3.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124974232
[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124998428
[2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110107736
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 125025402
[2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 110107752
1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 125009614
1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 95817732
1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55983270
N-[[4-[(2R)-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124971837
3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 125024614

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 124999557) is 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is CN(C)Cc1cc([C@H]2CCCN2C(=O)CCOc2ccccc2)ccn1.
What is the InChIKey of 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is RPOZQWBTUHJODF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23(2)16-18-15-17(10-12-22-18)20-9-6-13-24(20)21(25)11-14-26-19-7-4-3-5-8-19/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 124999557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).